5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid

C26H43N8O20P3S — CID 174991767

About 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid

5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid (PubChem CID 174991767) has the molecular formula C26H43N8O20P3S and a molecular weight of 912.65 g/mol. Its IUPAC name is 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid
• PubChem CID: 174991767
• Molecular Formula: C26H43N8O20P3S
• Molecular Weight: 912.65 g/mol
• Exact Mass: 912.15
• IUPAC Name: 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)NO
• InChI: InChI=1S/C26H43N8O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-58-25(41)13(33-42)3-4-16(36)37)10-51-57(48,49)54-56(46,47)50-9-14-19(53-55(43,44)45)18(38)24(52-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-14,18-20,24,33,38-39,42H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,46,47)(H,48,49)(H2,27,30,31)(H2,43,44,45)/t13?,14-,18-,19-,20?,24-/m1/s1
• InChIKey: JOOKXIYOVUJVEC-LRJFFYKASA-N
• XLogP: -2.12
• TPSA: 433.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.65
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid (CID 174991767) is 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)NO.

What is the InChIKey of 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid?

The InChIKey is JOOKXIYOVUJVEC-LRJFFYKASA-N. The full InChI is InChI=1S/C26H43N8O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-58-25(41)13(33-42)3-4-16(36)37)10-51-57(48,49)54-56(46,47)50-9-14-19(53-55(43,44)45)18(38)24(52-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-14,18-20,24,33,38-39,42H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,46,47)(H,48,49)(H2,27,30,31)(H2,43,44,45)/t13?,14-,18-,19-,20?,24-/m1/s1.

What are the key properties of 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid?

5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid has a molecular weight of 912.65 g/mol, XLogP of -2.12, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-(hydroxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 174991767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).